(1S,3R)-3-amino-N-[(4-ethylphenyl)methyl]-N-[(2-methoxyphenyl)methyl]cyclopentane-1-carboxamide

• ChemBase编号: 539426
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N(C(=O)[C@@H]1C[C@H](N)CC1)(Cc1c(OC)cccc1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)[C@H]1CC[C@H](C1)N)Cc1ccccc1OC
• InChI: InChI=1S/C23H30N2O2/c1-3-17-8-10-18(11-9-17)15-25(23(26)19-12-13-21(24)14-19)16-20-6-4-5-7-22(20)27-2/h4-11,19,21H,3,12-16,24H2,1-2H3/t19-,21+/m0/s1
• InChIKey: PQDLEMCWVFIYRF-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[(4-ethylphenyl)methyl]-N-[(2-methoxyphenyl)methyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[(4-ethylphenyl)methyl]-N-[(2-methoxyphenyl)methyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-(4-ethylbenzyl)-N-(2-methoxybenzyl)cyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8171511
• LogD (pH = 7.4): 1.2214285
• Log P: 3.8416622
• 摩尔折射率: 109.5181 cm^3
• 极化性: 42.798088 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.84
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 7